5-[[4-[3-[[1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-hydroxyethyl]amino]propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

C26H34N2O6S — CID 57144439

About 5-[[4-[3-[[1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-hydroxyethyl]amino]propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[[4-[3-[[1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-hydroxyethyl]amino]propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 57144439) has the molecular formula C26H34N2O6S and a molecular weight of 502.63 g/mol. Its IUPAC name is 5-[[4-[3-[[1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-hydroxyethyl]amino]propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 5-[[4-[3-[[1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-hydroxyethyl]amino]propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
• PubChem CID: 57144439
• Molecular Formula: C26H34N2O6S
• Molecular Weight: 502.63 g/mol
• Exact Mass: 502.21
• IUPAC Name: 5-[[4-[3-[[1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-hydroxyethyl]amino]propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
• SMILES: COc1c(C)c(C)c(OC)c(C(C)(O)NCCCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)c1C
• InChI: InChI=1S/C26H34N2O6S/c1-15-16(2)23(33-6)21(17(3)22(15)32-5)26(4,31)27-12-7-13-34-19-10-8-18(9-11-19)14-20-24(29)28-25(30)35-20/h8-11,27,29,31H,7,12-14H2,1-6H3,(H,28,30)
• InChIKey: JZCANFJOBBLCEC-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 113.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.63
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[[1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-hydroxyethyl]amino]propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The IUPAC name of 5-[[4-[3-[[1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-hydroxyethyl]amino]propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 57144439) is 5-[[4-[3-[[1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-hydroxyethyl]amino]propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

What is the SMILES notation for 5-[[4-[3-[[1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-hydroxyethyl]amino]propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The canonical SMILES for 5-[[4-[3-[[1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-hydroxyethyl]amino]propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is COc1c(C)c(C)c(OC)c(C(C)(O)NCCCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)c1C.

What is the InChIKey of 5-[[4-[3-[[1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-hydroxyethyl]amino]propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The InChIKey is JZCANFJOBBLCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6S/c1-15-16(2)23(33-6)21(17(3)22(15)32-5)26(4,31)27-12-7-13-34-19-10-8-18(9-11-19)14-20-24(29)28-25(30)35-20/h8-11,27,29,31H,7,12-14H2,1-6H3,(H,28,30).

What are the key properties of 5-[[4-[3-[[1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-hydroxyethyl]amino]propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

5-[[4-[3-[[1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-hydroxyethyl]amino]propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 502.63 g/mol, XLogP of 3.90, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[3-[[1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-hydroxyethyl]amino]propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 57144439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).